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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KAg3Te2 by Materials Project

KAg3Te2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to two Ag1+ and three Te2- atoms. There are one shorter (3.18 Å) and one longer (3.39 Å) K–Ag bond lengths. There are a spread of K–Te bond distances ranging from 3.32–3.68 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to one K1+, two equivalent Ag1+, and two Te2- atoms. Both Ag–Ag bond lengths are 2.99 Å. There are one shorter (2.70 Å) and one longer (2.79 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to one K1+, three Ag1+, and three equivalent Te2- atoms. There are two shorter (2.87 Å) and one longer (3.06 Å) Ag–Ag bond lengths. There are two shorter (2.83 Å) and one longer (3.10 Å) Ag–Te bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two Ag1+ and four Te2- atoms. The Ag–Ag bond length is 2.85 Å. There are a spread of Ag–Te bond distances ranging from 2.80–3.06 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted pentagonal planar geometry to two equivalent K1+ and three Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to one K1+ and six Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Ag18Te11 by Materials Project

K4Ag18Te11 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All K–Te bond lengths are 3.61 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to four equivalent Ag1+ and eight Te2- atoms. All K–Ag bond lengths are 3.59 Å. There are four shorter (3.65 Å) and four longer (3.76 Å) K–Te bond lengths. In the third K1+ site, K1+ is bonded in a cuboctahedral geometry to twelve equivalent Te2- atoms. All K–Te bond lengths are 4.24 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to five Ag1+ and four Te2- atoms. There are four shorter (3.03 Å) and one longer (3.07 Å) Ag–Ag bond lengths. There are two shorter (2.92 Å) and two longer (3.06 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to one K1+, four Ag1+, and four Te2- atoms. Both Ag–Ag bond lengths are 2.95 Å. There are a spread of Ag–Te bond distances ranging from 2.89–3.17 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a cuboctahedral geometry to twelve equivalent Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 10-coordinate geometry to four K1+ and six Ag1+ atoms. In the third Te2- site, Te2- is bonded in a 9-coordinate geometry to three K1+ and six Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAg3Te2 by Materials Project

KAg3Te2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to seven Te2- atoms to form a mixture of distorted edge and face-sharing KTe7 pentagonal bipyramids. There are four shorter (3.65 Å) and three longer (3.85 Å) K–Te bond lengths. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to one Ag1+ and three Te2- atoms. The Ag–Ag bond length is 2.87 Å. There are one shorter (2.77 Å) and two longer (2.98 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to five Ag1+ and four Te2- atoms. There are two shorter (2.98 Å) and two longer (3.15 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.81–3.23 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two equivalent Ag1+ and three Te2- atoms. There are two shorter (2.82 Å) and one longer (2.86 Å) Ag–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 9-coordinate geometry to three equivalent K1+ and six Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent K1+ and four Ag1+ atoms.

36 MATERIALS SCIENCE↗